ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H33N5O4S — CID 29459093

IUPACethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(COc3ccccc3)n2CCC(C)C)NC(=O)N[C@@H]1CC
InChIInChI=1S/C24H33N5O4S/c1-5-18-21(22(30)32-6-2)19(26-23(31)25-18)15-34-24-28-27-20(29(24)13-12-16(3)4)14-33-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H2,25,26,31)/t18-/m1/s1
InChIKeyJWFVHBUGXOHWBH-GOSISDBHSA-N
MW487.63 g/mol
LogP3.90
Rot. Bonds12

About ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29459093) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29459093
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Nameethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(COc3ccccc3)n2CCC(C)C)NC(=O)N[C@@H]1CC
InChIInChI=1S/C24H33N5O4S/c1-5-18-21(22(30)32-6-2)19(26-23(31)25-18)15-34-24-28-27-20(29(24)13-12-16(3)4)14-33-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H2,25,26,31)/t18-/m1/s1
InChIKeyJWFVHBUGXOHWBH-GOSISDBHSA-N
XLogP3.90
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866791
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
2-methyl-7-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482483
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7837155
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976517
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42988339

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29459093) is ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(COc3ccccc3)n2CCC(C)C)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JWFVHBUGXOHWBH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-5-18-21(22(30)32-6-2)19(26-23(31)25-18)15-34-24-28-27-20(29(24)13-12-16(3)4)14-33-17-10-8-7-9-11-17/h7-11,16,18H,5-6,12-15H2,1-4H3,(H2,25,26,31)/t18-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29459093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).